CID 39699

50539-75-8

Structural Information

Molecular Formula
C19H20BrNO3S
SMILES
CC1=C(C=CC(=C1)Br)SCNC(=O)OC2=CC=CC3=C2OC(C3)(C)C
InChI
InChI=1S/C19H20BrNO3S/c1-12-9-14(20)7-8-16(12)25-11-21-18(22)23-15-6-4-5-13-10-19(2,3)24-17(13)15/h4-9H,10-11H2,1-3H3,(H,21,22)
InChIKey
GYCLESUXOHBCRE-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(4-bromo-2-methylphenyl)sulfanylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.03473 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.04201 184.8
[M+Na]+ 444.02395 196.2
[M-H]- 420.02745 195.7
[M+NH4]+ 439.06855 203.2
[M+K]+ 459.99789 185.2
[M+H-H2O]+ 404.03199 184.9
[M+HCOO]- 466.03293 199.6
[M+CH3COO]- 480.04858 220.2
[M+Na-2H]- 442.00940 188.0
[M]+ 421.03418 209.3
[M]- 421.03528 209.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.